methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate

C21H14Cl2N2O4S — CID 108738881

IUPACmethyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)c2cc(Cl)ccc2Cl)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H14Cl2N2O4S/c1-10-16(21(27)28-2)17(20-24-14-5-3-4-6-15(14)30-20)19(29-10)25-18(26)12-9-11(22)7-8-13(12)23/h3-9H,1-2H3,(H,25,26)
InChIKeyOXSOTTBXAHKDFI-UHFFFAOYSA-N
MW461.33 g/mol
LogP6.21
Rot. Bonds4

About methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate (PubChem CID 108738881) has the molecular formula C21H14Cl2N2O4S and a molecular weight of 461.33 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate
PubChem CID108738881
Molecular FormulaC21H14Cl2N2O4S
Molecular Weight461.33 g/mol
Exact Mass460.01
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)c2cc(Cl)ccc2Cl)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H14Cl2N2O4S/c1-10-16(21(27)28-2)17(20-24-14-5-3-4-6-15(14)30-20)19(29-10)25-18(26)12-9-11(22)7-8-13(12)23/h3-9H,1-2H3,(H,25,26)
InChIKeyOXSOTTBXAHKDFI-UHFFFAOYSA-N
XLogP6.21
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 4-(1,3-benzothiazol-2-yl)-5-[(2-bromobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108761638
methyl 4-(1,3-benzothiazol-2-yl)-5-[(3-methoxycarbonylbenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108738991
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761673
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[(5-methylfuran-2-carbonyl)amino]furan-3-carboxylate
CID 108738990
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-methylfuran-3-carboxylate
CID 108761707
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761663
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate
CID 108738928
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate
CID 136782710
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761674
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108738911
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761670
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108738882

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate (CID 108738881) is methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)c2cc(Cl)ccc2Cl)c1-c1nc2ccccc2s1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate?
The InChIKey is OXSOTTBXAHKDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S/c1-10-16(21(27)28-2)17(20-24-14-5-3-4-6-15(14)30-20)19(29-10)25-18(26)12-9-11(22)7-8-13(12)23/h3-9H,1-2H3,(H,25,26).
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate?
methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate has a molecular weight of 461.33 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108738881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).